ACCESSION: MSBNK-Eawag-EQ00310204
RECORD_TITLE: Procymidone; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 3102
CH$NAME: Procymidone
CH$NAME: 3-(3,5-dichlorophenyl)-1,5-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C13H11Cl2NO2
CH$EXACT_MASS: 283.016684
CH$SMILES: CC12CC1(C)C(=O)N(C2=O)C1=CC(Cl)=CC(Cl)=C1
CH$IUPAC: InChI=1S/C13H11Cl2NO2/c1-12-6-13(12,2)11(18)16(10(12)17)9-4-7(14)3-8(15)5-9/h3-5H,6H2,1-2H3
CH$LINK: CAS 60120-20-9
CH$LINK: CHEBI 8450
CH$LINK: KEGG C10986
CH$LINK: PUBCHEM CID:36242
CH$LINK: INCHIKEY QXJKBPAVAHBARF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 33326
AC$INSTRUMENT: Q Exactive Plus
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.266 min
MS$FOCUSED_ION: BASE_PEAK 164.9846
MS$FOCUSED_ION: PRECURSOR_M/Z 284.024
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4449333.2
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-014i-9520000000-5b7e5f84b06cd06791df
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 0.81
  67.0543 C5H7+ 1 67.0542 0.37
  69.0699 C5H9+ 1 69.0699 0.51
  85.0647 C5H9O+ 1 85.0648 -1.63
  95.0492 C6H7O+ 2 95.0491 0.31
  113.0597 C6H9O2+ 2 113.0597 0.33
  151.0182 C8H6ClN+ 2 151.0183 -0.74
  159.9719 C6H4Cl2N+ 1 159.9715 2.56
  165.0343 C9H8ClN+ 2 165.034 1.79
  168.0811 C12H10N+ 1 168.0808 2.13
  171.9716 C7H4Cl2N+ 2 171.9715 0.17
  172.9665 C9ClNO+ 1 172.9663 1.07
  178.0418 C10H9ClN+ 2 178.0418 -0.13
  185.9872 C8H6Cl2N+ 2 185.9872 -0.13
  192.0574 C11H11ClN+ 1 192.0575 -0.2
  193.0652 C11H12ClN+ 1 193.0653 -0.41
  197.9871 C9H6Cl2N+ 2 197.9872 -0.43
  200.0034 C9H8Cl2N+ 1 200.0028 2.75
  203.0499 C12H10ClN+ 1 203.0496 1.47
  212.0031 C10H8Cl2N+ 2 212.0028 1.06
  228.0338 C11H12Cl2N+ 1 228.0341 -1.5
  238.0184 C12H10Cl2N+ 1 238.0185 -0.16
  256.029 C12H12Cl2NO+ 1 256.029 -0.24
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  65.0386 55026.9 110
  67.0543 495872.8 999
  69.0699 41180.3 82
  85.0647 26806.6 54
  95.0492 183142.4 368
  113.0597 31023.1 62
  151.0182 19079.3 38
  159.9719 15525.1 31
  165.0343 19466.3 39
  168.0811 10801.4 21
  171.9716 74875.4 150
  172.9665 27246.6 54
  178.0418 67244.4 135
  185.9872 117366.6 236
  192.0574 27369.8 55
  193.0652 20956.3 42
  197.9871 29785.8 60
  200.0034 11250.3 22
  203.0499 17793.1 35
  212.0031 49807.4 100
  228.0338 27531.7 55
  238.0184 94235 189
  256.029 22937.7 46
//
